1-butoxy-4-[2-[4-(4-butylcyclohexyl)cyclohexen-1-yl]ethynyl]benzene;1-butoxy-4-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethynyl]benzene

C55H78O2 — CID 70382598

IUPAC1-butoxy-4-[2-[4-(4-butylcyclohexyl)cyclohexen-1-yl]ethynyl]benzene;1-butoxy-4-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethynyl]benzene
SMILESCCCCOc1ccc(C#CC2=CCC(C3CCC(CCC)CC3)CC2)cc1.CCCCOc1ccc(C#CC2=CCC(C3CCC(CCCC)CC3)CC2)cc1
InChIInChI=1S/C28H40O.C27H38O/c1-3-5-7-23-10-16-26(17-11-23)27-18-12-24(13-19-27)8-9-25-14-20-28(21-15-25)29-22-6-4-2;1-3-5-21-28-27-19-13-24(14-20-27)8-7-23-11-17-26(18-12-23)25-15-9-22(6-4-2)10-16-25/h12,14-15,20-21,23,26-27H,3-7,10-11,13,16-19,22H2,1-2H3;11,13-14,19-20,22,25-26H,3-6,9-10,12,15-18,21H2,1-2H3
InChIKeyNOGYKTPYKQAFHE-UHFFFAOYSA-N
MW771.23 g/mol
LogP15.49
Rot. Bonds15

About 1-butoxy-4-[2-[4-(4-butylcyclohexyl)cyclohexen-1-yl]ethynyl]benzene;1-butoxy-4-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethynyl]benzene

1-butoxy-4-[2-[4-(4-butylcyclohexyl)cyclohexen-1-yl]ethynyl]benzene;1-butoxy-4-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethynyl]benzene (PubChem CID 70382598) has the molecular formula C55H78O2 and a molecular weight of 771.23 g/mol. Its IUPAC name is 1-butoxy-4-[2-[4-(4-butylcyclohexyl)cyclohexen-1-yl]ethynyl]benzene;1-butoxy-4-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethynyl]benzene.

Molecular Properties

Compound Name1-butoxy-4-[2-[4-(4-butylcyclohexyl)cyclohexen-1-yl]ethynyl]benzene;1-butoxy-4-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethynyl]benzene
PubChem CID70382598
Molecular FormulaC55H78O2
Molecular Weight771.23 g/mol
Exact Mass770.60
IUPAC Name1-butoxy-4-[2-[4-(4-butylcyclohexyl)cyclohexen-1-yl]ethynyl]benzene;1-butoxy-4-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethynyl]benzene
SMILESCCCCOc1ccc(C#CC2=CCC(C3CCC(CCC)CC3)CC2)cc1.CCCCOc1ccc(C#CC2=CCC(C3CCC(CCCC)CC3)CC2)cc1
InChIInChI=1S/C28H40O.C27H38O/c1-3-5-7-23-10-16-26(17-11-23)27-18-12-24(13-19-27)8-9-25-14-20-28(21-15-25)29-22-6-4-2;1-3-5-21-28-27-19-13-24(14-20-27)8-7-23-11-17-26(18-12-23)25-15-9-22(6-4-2)10-16-25/h12,14-15,20-21,23,26-27H,3-7,10-11,13,16-19,22H2,1-2H3;11,13-14,19-20,22,25-26H,3-6,9-10,12,15-18,21H2,1-2H3
InChIKeyNOGYKTPYKQAFHE-UHFFFAOYSA-N
XLogP15.49
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.23
LogP ≤ 515.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-butoxy-4-[2-[4-(4-butylcyclohexyl)cyclohexen-1-yl]ethynyl]benzene;1-butoxy-4-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethynyl]benzene with MolForge

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Related Compounds

1-fluoro-4-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethynyl]benzene
CID 19984601
1-[2-(4-butylcyclohexen-1-yl)ethynyl]-4-(4-propoxyphenyl)benzene;1-propoxy-4-[4-[2-(4-propylcyclohexen-1-yl)ethynyl]phenyl]benzene
CID 158916284
1-[2-[4-(4-butylcyclohexyl)cyclohexen-1-yl]ethynyl]-4-(4-hexylphenyl)benzene;1-hexyl-4-[4-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethynyl]phenyl]benzene
CID 159510660
1-propyl-4-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethynyl]benzene
CID 19985129
1-butoxy-4-[2-(4-pentylcyclohexen-1-yl)ethynyl]benzene
CID 19984114
1-[2-(4-hexylcyclohexen-1-yl)ethynyl]-4-pentoxybenzene
CID 19984000
1-[2-(4-pentylcyclohexen-1-yl)ethynyl]-4-propoxybenzene
CID 19984620
1-[2-(4-hexylcyclohexen-1-yl)ethynyl]-4-propoxybenzene
CID 19983735
1-butoxy-4-[4-[2-(4-pentylcyclohexen-1-yl)ethynyl]phenyl]benzene
CID 19984488
1-butoxy-4-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethyl]benzene
CID 19988281
4-(4-butylcyclohexyl)cyclohexene-1-carbonitrile
CID 86197713
1-butoxy-4-[2-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]ethyl]benzene
CID 19988235

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-4-[2-[4-(4-butylcyclohexyl)cyclohexen-1-yl]ethynyl]benzene;1-butoxy-4-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethynyl]benzene?
The IUPAC name of 1-butoxy-4-[2-[4-(4-butylcyclohexyl)cyclohexen-1-yl]ethynyl]benzene;1-butoxy-4-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethynyl]benzene (CID 70382598) is 1-butoxy-4-[2-[4-(4-butylcyclohexyl)cyclohexen-1-yl]ethynyl]benzene;1-butoxy-4-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethynyl]benzene.
What is the SMILES notation for 1-butoxy-4-[2-[4-(4-butylcyclohexyl)cyclohexen-1-yl]ethynyl]benzene;1-butoxy-4-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethynyl]benzene?
The canonical SMILES for 1-butoxy-4-[2-[4-(4-butylcyclohexyl)cyclohexen-1-yl]ethynyl]benzene;1-butoxy-4-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethynyl]benzene is CCCCOc1ccc(C#CC2=CCC(C3CCC(CCC)CC3)CC2)cc1.CCCCOc1ccc(C#CC2=CCC(C3CCC(CCCC)CC3)CC2)cc1.
What is the InChIKey of 1-butoxy-4-[2-[4-(4-butylcyclohexyl)cyclohexen-1-yl]ethynyl]benzene;1-butoxy-4-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethynyl]benzene?
The InChIKey is NOGYKTPYKQAFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40O.C27H38O/c1-3-5-7-23-10-16-26(17-11-23)27-18-12-24(13-19-27)8-9-25-14-20-28(21-15-25)29-22-6-4-2;1-3-5-21-28-27-19-13-24(14-20-27)8-7-23-11-17-26(18-12-23)25-15-9-22(6-4-2)10-16-25/h12,14-15,20-21,23,26-27H,3-7,10-11,13,16-19,22H2,1-2H3;11,13-14,19-20,22,25-26H,3-6,9-10,12,15-18,21H2,1-2H3.
What are the key properties of 1-butoxy-4-[2-[4-(4-butylcyclohexyl)cyclohexen-1-yl]ethynyl]benzene;1-butoxy-4-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethynyl]benzene?
1-butoxy-4-[2-[4-(4-butylcyclohexyl)cyclohexen-1-yl]ethynyl]benzene;1-butoxy-4-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethynyl]benzene has a molecular weight of 771.23 g/mol, XLogP of 15.49, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-4-[2-[4-(4-butylcyclohexyl)cyclohexen-1-yl]ethynyl]benzene;1-butoxy-4-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethynyl]benzene is sourced from PubChem (CID 70382598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).